2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile

C11H14N2 — CID 12951939

IUPAC2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile
SMILESC=CCn1c(C)cc(CC#N)c1C
InChIInChI=1S/C11H14N2/c1-4-7-13-9(2)8-11(5-6-12)10(13)3/h4,8H,1,5,7H2,2-3H3
InChIKeyUYPMDCXGUGUQKT-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.36
Rot. Bonds3

About 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile

2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile (PubChem CID 12951939) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile
PubChem CID12951939
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile
SMILESC=CCn1c(C)cc(CC#N)c1C
InChIInChI=1S/C11H14N2/c1-4-7-13-9(2)8-11(5-6-12)10(13)3/h4,8H,1,5,7H2,2-3H3
InChIKeyUYPMDCXGUGUQKT-UHFFFAOYSA-N
XLogP2.36
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile?
The IUPAC name of 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile (CID 12951939) is 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile?
The canonical SMILES for 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile is C=CCn1c(C)cc(CC#N)c1C.
What is the InChIKey of 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile?
The InChIKey is UYPMDCXGUGUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-7-13-9(2)8-11(5-6-12)10(13)3/h4,8H,1,5,7H2,2-3H3.
What are the key properties of 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile?
2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)acetonitrile is sourced from PubChem (CID 12951939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).